65326184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 16 17 17 18 19 19 19 13 5 7 16 19 5 6 9 10 12 20 21 8 22 23 11 13 14 24 15 25 16 26 27 28 29 17 15 30 31 18 18 32 33 34 35 36 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.2033 -0.8404 4.7012 -3.0156 -2.1703 -2.4834 0.042 1.3788 -4.3744 -2.6837 2.423 -2.2317 1.5928 -4.888 -4.0426 3.6812 2.8511 3.8953 5.9613 -1.5552 -3.1823 -0.3221 0.1397 -5.0466 -2.0704 2.2682 -1.485 -1.865 -3.1522 -5.9464 -4.4444 3.0356 4.8465 6.6551 5.9012 6.3743 0.5702 -0.1854 -0.4996 0.74 -0.3582 2.1321 -1.1966 -0.5812 0.5445 -1.6521 -0.8207 2.561 0.2133 -0.7493 -1.8477 -0.2657 0.7683 0.5288 0.0982 2.2182 2.8392 -1.6925 -1.9697 1.3898 -2.5361 -1.4361 1.9262 3.5921 2.5124 -0.9016 -2.8548 1.3903 0.9906 -0.1924 1.1918 -0.2845 -2.5864 0.5561 1.3107 0.1581 0.3151 0.2506 0.0734 -0.2197 -0.0886 0.2254 0.6734 1.6931 -1.346 -0.1783 -0.0213 0.4404 -1.5793 -0.6861 1.0097 -0.3262 -0.2136 -0.8362 0.8463 -0.2107 0.3715 1.5564 2.1808 1.72 2.2847 -0.3682 -0.0841 -2.4517 -0.9279 1.8054 1.022 0.0702 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E4CC6800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.1569 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18114466751265456991 10646746 165 18130511834054734384 10937287 8 17408817518631314121 11578080 2 17896856907006440365 12107183 9 17687175396992965826 12166972 35 17822012068382264117 12173636 292 17984992496958922201 12236239 1 18040714783443230018 12403259 415 16917078728509222892 124424 183 15068623785842114407 12507557 5 18114178639989352045 12507560 40 17989207002179174726 12596602 18 18261384581621875920 12633257 1 18337117778043141612 128620 24 16773800294224678647 13134695 92 16515692173150833236 13403585 85 18342729745878931952 13583140 156 17632003192085957946 13965767 371 17612602124413986153 14251764 3 17274820250958855238 14251764 38 18060699498643540056 14468879 13 16628840561445591777 14739800 52 18195527224111845552 17349148 13 17967820465457013835 17862501 102 18259982686578495490 17980427 23 18408325496916210061 1813 80 16660929868563489822 18186145 218 14620798180506924324 192875 21 17822013133434011013 19489759 90 18412260627588559250 200 152 18040713705828509815 20511986 3 18041264547920827781 20645477 56 16630237087204111070 20645477 70 16008748017981262706 20715895 44 17825098213397500853 21033648 29 16773783767565012336 21618674 57 14201391673315033301 21728266 224 18338226163336958843 23402539 116 18412536630998597743 23557571 272 17845111635213846605 23559900 14 18057621892276274734 3268164 11 18059852844666929205 3286 77 18335134340923752324 351380 180 18272929431806131328 474 4 17241054300293339262 5104073 3 17749678496672660913 573450 72 18333729121981763459 57724786 102 14851899061818528263 633830 44 13470418755267954476 67856867 119 18115588291485264172 6913067 236 17275095141914166727 9971528 1 18040435456672990294 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 385.21 10.79 1.84 1.66 6.28 0.63 -0.83 -1.33 3.18 -2.32 0.59 1.05 0.81 -1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 799.462 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 20 15 57 41 62 52 45 32 60 43 30 65 72 28 26 50 66 35 9 37 36 55 19 44 21 48 73 49 75 61 68 47 13 17 63 3 31 58 6 33 56 42 59 46 39 7 53 34 70 25 22 51 29 12 38 54 11 5 4 69 71 23 24 40 10 16 14 18 64 74 8 67 27 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.11 10 -0.15 11 -0.15 13 0.11 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.28 2 -0.36 24 0.15 25 0.15 26 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.14 5 0.08 6 0.14 7 0.42 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 6 4 5 9 10 14 15 rings 6 8 11 13 16 17 18 rings 19 0 0 0 0 0 0 0 1 1